4-tert-Butylbenzoic acid

Base Information

• Chemical Name: 4-tert-Butylbenzoic acid
• CAS No.: 98-73-7
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 29163900
• European Community (EC) Number: 202-696-3
• NSC Number: 4802
• UNII: 43Z7T3VN0R
• DSSTox Substance ID: DTXSID0040703
• Nikkaji Number: J35.624G
• Wikipedia: Para-tert-Butylbenzoic_acid
• Wikidata: Q2823226
• ChEMBL ID: CHEMBL93746
• Mol file: 98-73-7.mol

Synonyms:4-tert-butylbenzoic acid;4-tert-butylbenzoic acid, aluminum salt;4-tert-butylbenzoic acid, barium salt;4-tert-butylbenzoic acid, calcium salt;4-tert-butylbenzoic acid, magnesium salt;4-tert-butylbenzoic acid, potassium salt;4-tert-butylbenzoic acid, sodium salt;4-tert-butylbenzoic acid, zinc salt;para-tert-butylbenzoic acid

Chemical Property of 4-tert-Butylbenzoic acid

Chemical Property:

• Appearance/Colour: white to slightly yellow flakes
• Vapor Pressure: 0.0015mmHg at 25°C
• Melting Point: 162-165 °C(lit.)
• Refractive Index: 1.5201 (estimate)
• Boiling Point: 283.3 °C at 760 mmHg
• PKA: 4.38(at 25℃)
• Flash Point: 134.9 °C
• PSA: 37.30000
• Density: 1.056 g/cm³
• LogP: 2.68230
• Storage Temp.: Store below +30°C.
• Solubility.: 12.6g/l
• Water Solubility.: 0.07 g/L (20 ºC)
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

4-tert-Butylbenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N,T
• Hazard Codes: Xn,N,T
• Statements: 20/22-62-51/53-48/20/21/22-24
• Safety Statements: 22-24/25-61-45-36/37/39-28A

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)O
• Uses: Corrosion inhibitor in cooling fluids 4-tert-Butylbenzoic acid was used as a potent yeast sirtuin (Sir2p) inhibitor.

Technology Process of 4-tert-Butylbenzoic acid

There total 122 articles about 4-tert-Butylbenzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

4-tert-butyltoluene (98-51-1) → 4-(1,1-dimethylethyl)benzoic acid (98-73-7)

Guidance literature:

With hydrogen bromide; oxygen; In ethyl acetate; at 20 ℃; for 10h; UV-irradiation;

DOI:10.1055/s-2006-942356

Reference yield: 96.0%

4-tert-Butylphenylacetylene (772-38-3) → 4-(1,1-dimethylethyl)benzoic acid (98-73-7)

Guidance literature:

4-tert-Butylphenylacetylene; With tert.-butylhydroperoxide; iron(III) chloride hexahydrate; sodium hydroxide; In water; at 80 ℃; for 10h;

With hydrogenchloride; In water; at 20 ℃;

DOI:10.1002/adsc.201000899

Reference yield: 89.0%

2-(4-(tert-butyl)phenyl)-5,5-dimethyl-1,3,2-dioxaborinane (905966-37-2) + carbon dioxide (124-38-9,18923-20-1) → 4-(1,1-dimethylethyl)benzoic acid (98-73-7)

Guidance literature:

With 1,3-bis-(diphenylphosphino)propane; cesium fluoride; [Rh(OH)(cod)]2; In 1,4-dioxane; at 60 ℃;

DOI:10.1021/ja061232m

upstream raw materials:

tert-butylbenzene

di-tert-butyl peroxide

1-((benzyloxy)methyl)-4-(tert-butyl)benzene

p-tert.-Butyl-cumol

Downstream raw materials:

4-(tert-butyl)-N,N-dimethylbenzamide

3-(4-tert-butylphenyl)-3-oxopropionic acid ethyl ester

p-t-butyl benzoic acid anhydride

2-(4-(tert-butyl)phenyl)benzo[d]oxazole

Refernces

• 1、 Tang, Yu,Yu, Biao. "A Mild Heteroatom (O -, N -, and S -) Methylation Protocol Using Trimethyl Phosphate (TMP)-Ca(OH) 2Combination". . . Retrieved 2022/03/27.
• 2、 Wang, Chang-Cheng,Zhang, Guo-Xiang,Zuo, Zhi-Wei,Zeng, Rong,Zhai, Dan-Dan,Liu, Feng,Shi, Zhang-Jie. "Photo-induced deep aerobic oxidation of alkyl aromatics". . p. 1487 - 1492. Retrieved 2021/07/10.